(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide

C17H13F3N2O4 — CID 2323673

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1
InChIInChI=1S/C17H13F3N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+
InChIKeyGXFMQYFBUXJVSG-FPYGCLRLSA-N
MW366.30 g/mol
LogP3.66
Rot. Bonds7

About (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide (PubChem CID 2323673) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
PubChem CID2323673
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1
InChIInChI=1S/C17H13F3N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+
InChIKeyGXFMQYFBUXJVSG-FPYGCLRLSA-N
XLogP3.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1347731
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 52702231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide (CID 2323673) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is GXFMQYFBUXJVSG-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-13-4-1-11(2-5-13)10-21-16(23)8-3-12-9-14(22(24)25)6-7-15(12)26-17(19)20/h1-9,17H,10H2,(H,21,23)/b8-3+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 366.30 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 2323673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).